tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate

C30H49N3O5S — CID 91505880

IUPACtert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate
SMILESCCC(C(=O)NC1CCN(CCC(N)(C(=O)OC(C)(C)C)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H49N3O5S/c1-6-26(22-12-14-25(15-13-22)39(5,36)37)27(34)32-24-16-19-33(20-17-24)21-18-30(31,23-10-8-7-9-11-23)28(35)38-29(2,3)4/h12-15,23-24,26H,6-11,16-21,31H2,1-5H3,(H,32,34)
InChIKeyGSWLZCDKDUDCLM-UHFFFAOYSA-N
MW563.81 g/mol
LogP4.17
Rot. Bonds10

About tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate

tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate (PubChem CID 91505880) has the molecular formula C30H49N3O5S and a molecular weight of 563.81 g/mol. Its IUPAC name is tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate
PubChem CID91505880
Molecular FormulaC30H49N3O5S
Molecular Weight563.81 g/mol
Exact Mass563.34
IUPAC Nametert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate
SMILESCCC(C(=O)NC1CCN(CCC(N)(C(=O)OC(C)(C)C)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H49N3O5S/c1-6-26(22-12-14-25(15-13-22)39(5,36)37)27(34)32-24-16-19-33(20-17-24)21-18-30(31,23-10-8-7-9-11-23)28(35)38-29(2,3)4/h12-15,23-24,26H,6-11,16-21,31H2,1-5H3,(H,32,34)
InChIKeyGSWLZCDKDUDCLM-UHFFFAOYSA-N
XLogP4.17
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate with MolForge

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Related Compounds

Tert-butyl 4-(1-(2-(4-(methylsulfonyl)phenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318456
methyl N-[(1-{N-[(4-methylphenyl)sulfonyl]-L-alanyl}piperidin-4-yl)carbonyl]-L-phenylalaninate
CID 17578657
tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate
CID 142243657
Methyl 2-(4-(methylsulfonyl)benzyl)piperidine-4-carboxylate
CID 66732452
Dimethyl 2-(4-(methylsulfonyl)benzyl)piperidine-1,4-dicarboxylate
CID 66734526
4-Methyl-4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidine-1-carboxylic acid
CID 69263856
n-[1-(3-Phenyl-3-boc-aminopropyl)-4-piperidinyl]-n-ethyl-4-methanesulfonylphenylacetamide
CID 69850713
N-[1-(3-Cyclohexyl-3-Bocaminopropyl)-4-piperidinyl]-N-ethyl-4-methanesulfonylphenylacetamide
CID 69860836
N-[1-(3-Cyclohexyl-3-Boc-aminopropyl)-4-piperidinyl]-N-ethyl-4-methanesulfonylphenylacetamide
CID 69860838
Tert-butyl 4-(2-(4-(methylsulfonyl)phenyl)acetamido)-4-ethylpiperidine-1-carboxylate
CID 71123208
tert-butyl (2R)-2-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(dimethylcarbamoyloxy)amino]-3-(1,1-dioxo-1,4-thiazinan-3-yl)-3-oxopropanoate
CID 88104369
tert-butyl (2S,3R,6S)-2-[[(2S)-1-amino-3-[4-(4-ethylsulfonylphenyl)phenyl]-1-oxopropan-2-yl]carbamoyl]-3,6-dimethylpiperidine-1-carboxylate
CID 89669025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate (CID 91505880) is tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate is CCC(C(=O)NC1CCN(CCC(N)(C(=O)OC(C)(C)C)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate?
The InChIKey is GSWLZCDKDUDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O5S/c1-6-26(22-12-14-25(15-13-22)39(5,36)37)27(34)32-24-16-19-33(20-17-24)21-18-30(31,23-10-8-7-9-11-23)28(35)38-29(2,3)4/h12-15,23-24,26H,6-11,16-21,31H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate?
tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate has a molecular weight of 563.81 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-cyclohexyl-4-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]butanoate is sourced from PubChem (CID 91505880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).